Terbufos_CONF391_water

Title:	Terbufos_CONF391_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390978
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF391_water
S	2.896377	0.522533	0.614746
S	-0.080917	0.294593	0.930610
S	-1.204539	-0.050086	-2.279570
P	-1.640593	0.395805	-0.457026
O	-2.731977	-0.512403	0.283966
O	-2.279194	1.855125	-0.358919
C	3.103445	-1.236378	0.072663
C	2.504570	-2.187304	1.102496
C	2.491828	-1.472325	-1.298016
C	4.616942	-1.426201	0.013100
C	1.300108	1.041314	-0.012678
C	-2.915247	-1.915288	-0.004480
C	-2.601601	2.492334	0.900075
C	-1.799728	-2.783398	0.522379
C	-1.684006	3.663590	1.133399
H	1.421493	-2.086669	1.167480
H	2.725814	-3.219788	0.820206
H	2.922371	-2.015798	2.094784
H	1.403274	-1.394630	-1.287667
H	2.738141	-2.484411	-1.627040
H	2.879414	-0.776791	-2.043693
H	5.092314	-1.222043	0.974543
H	4.841851	-2.462101	-0.248380
H	5.075095	-0.781833	-0.737629
H	1.266007	2.124315	0.103118
H	1.182232	0.810741	-1.071098
H	-3.860194	-2.169843	0.472075
H	-3.035443	-2.044963	-1.081330
H	-3.639488	2.812708	0.818135
H	-2.543218	1.782253	1.726925
H	-1.639866	-2.633732	1.589939
H	-2.074131	-3.827665	0.369005
H	-0.858970	-2.609900	-0.000044
H	-1.749641	4.392489	0.326498
H	-1.970394	4.162686	2.059227
H	-0.646097	3.345664	1.232614

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C7	1.852161
S1	C11	1.791890
S2	C11	1.831561
S2	P4	2.090064
S3	P4	1.926299
P4	O6	1.595948
P4	O5	1.601571
O5	C12	1.443910
O6	C13	1.447428
C7	C10	1.526517
C7	C9	1.519377
C7	C8	1.524292
C8	H17	1.093005
C8	H18	1.090233
C8	H16	1.089682
C9	H19	1.091372
C9	H20	1.092358
C9	H21	1.090883
C10	H23	1.091808
C10	H24	1.090279
C10	H22	1.091802
C11	H26	1.089638
C11	H25	1.089708
C12	H28	1.091269
C12	C14	1.508502
C12	H27	1.088498
C13	C15	1.506075
C13	H29	1.089295
C13	H30	1.091469
C14	H31	1.089789
C14	H32	1.090557
C14	H33	1.089978
C15	H35	1.090079
C15	H36	1.090035
C15	H34	1.089353

Solvation input


CPCM Dielectric	-0.01930922Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18525817	Eh
Nuclear Repulsion	1715.85847012	Eh
Electronic Energy	-3758.04372829	Eh
One Electron Energy	-6226.74018723	Eh
Two Electron Energy	2468.69645894	Eh
Potential Energy	-4079.15221600	Eh
Kinetic Energy	2036.96695783	Eh
Virial Ratio	2.00256180
Dispersion correction	-0.018764726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.90315	-11.16242	-0.25927
y	-10.15025	9.54365	-0.60661
z	5.99755	-4.70262	1.29493
μ [Debye]			3.69396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18525817	Eh
Final Single Point Energy	-2042.20402289
CPCM Dielectric	-0.01930922	Eh
Nuclear Repulsion	1715.85847012	Eh
Dispersion correction	-0.018764726	Eh

Report data

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